Issues

• Laplacian meta-GGA nuclear gradient is wrong per atom (~15%)

  wavefunction91/GauXC#227 · Filter by author susilehtola opened on Sep 15, 2026

• GGA Hessian is Non-Hermitian

  wavefunction91/GauXC#225 · Filter by author JonathonMisiewicz opened on Sep 15, 2026
  2

• 2C (GKS) VXCx/VXCy unit assertions exceed 1e-10 tolerance on A100 / CUDA 13

  bugcuda
  wavefunction91/GauXC#218 · Filter by author wavefunction91 opened on Jul 19, 2026

• XC integrator OpenMP problems with LLVM libomp on Windows (clang-cl)

  wavefunction91/GauXC#196 · Filter by author lorisercole opened on Apr 22, 2026

• Support HighFive v3 and newer

  wavefunction91/GauXC#188 · Filter by author awvwgk opened on Mar 24, 2026

• Add seminumerical exact exchange (EXX) gradient for CUDA

  wavefunction91/GauXC#184 · Filter by author vmitq opened on Mar 13, 2026

• Cannot build GauXC offline

  bug
  wavefunction91/GauXC#181 · Filter by author awvwgk opened on Feb 23, 2026
  2

• Cross-compilation fails in linalg module when running host code

  wavefunction91/GauXC#167 · Filter by author awvwgk opened on Jan 2, 2026

• Bug in CUDA exx ek screening

  wavefunction91/GauXC#154 · Filter by author vmitq opened on Oct 6, 2025
  3

• Laqua-Kussmann-Ochsenfeld partitioning

  wavefunction91/GauXC#150 · Filter by author susilehtola opened on Jun 15, 2025
  1

• Extension to Slater-type orbitals

  wavefunction91/GauXC#149 · Filter by author susilehtola opened on May 30, 2025
  3

• Modified SSF partitioning function

  wavefunction91/GauXC#142 · Filter by author susilehtola opened on Apr 4, 2025

• Numerical inaccuracies on consumer grade GPUs

  wavefunction91/GauXC#134 · Filter by author mikovtun opened on Jul 8, 2024

• Implement support for auxiliary density DFT

  wavefunction91/GauXC#133 · Filter by author susilehtola opened on Jun 15, 2024
  12

• Improve CMake Unit Tests

  wavefunction91/GauXC#116 · Filter by author wavefunction91 opened on Apr 3, 2024

• Add logging capabilities

  wavefunction91/GauXC#115 · Filter by author wavefunction91 opened on Apr 1, 2024
  1

• Coulomb potential evaluator

  new-functionality
  wavefunction91/GauXC#96 · Filter by author susilehtola opened on Feb 23, 2024
  1

• flexible ordering

  wavefunction91/GauXC#94 · Filter by author loriab opened on Jan 25, 2024
  3

• Add HIP to CI

  wavefunction91/GauXC#89 · Filter by author wavefunction91 opened on Nov 18, 2023

• Add a fast Laplacian evaluator

  wavefunction91/GauXC#85 · Filter by author wavefunction91 opened on Nov 15, 2023
  1

• Density Inputs / Potential Outputs Should be Consistent and Flexible for RKS and UKS

  wavefunction91/GauXC#79 · Filter by author wavefunction91 opened on Oct 24, 2023
  5

• Value for H radius does not agree with other codes

  wavefunction91/GauXC#77 · Filter by author wavefunction91 opened on Oct 17, 2023
  3

• Implement superposition of atomic potentials guess

  new-functionality
  wavefunction91/GauXC#74 · Filter by author susilehtola opened on Aug 29, 2023
  3

• Implement VV10 non-local correlation

  new-functionality
  wavefunction91/GauXC#73 · Filter by author susilehtola opened on Aug 24, 2023
  4

  

• Implement grid adapted cut-plane method

  new-functionality
  wavefunction91/GauXC#67 · Filter by author susilehtola opened on Aug 12, 2023